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A reasonable criterion of nitrogen-doped single-walled carbon nanotubes with pyridine-like configurations
- Source :
-
Surface Science . Feb2013, Vol. 608, p122-128. 7p. - Publication Year :
- 2013
-
Abstract
- Abstract: Bond curvature K D as a universal criterion is used to identify structures and reactivities of N2-doped single-walled carbon nanotubes. Calculations of adjacent N2-dopings show that, as K D is large, a pyridine-like structure is formed and the formation energies E f linearly decrease with increasing K D, whereas as K D is small, the doping N–N bond cannot be broken. A boundary of K D between generating broken and unbroken N–N bond structures is about 1.6 nm−1. For the (n,0) tubes, the E f of products with the pyridine-like configurations have an odd–even oscillation rule with n values, and display a decreasing trend with increasing K D. As the largest value K largest among all K D in a given tube is small, two N atoms are inclined to disperse in the tube and its product has a perfect sp2 hexagonal network configuration. The approximate border value of K largest for the adjacent and disperse substitutions is 2.3nm−1. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 00396028
- Volume :
- 608
- Database :
- Academic Search Index
- Journal :
- Surface Science
- Publication Type :
- Academic Journal
- Accession number :
- 83929110
- Full Text :
- https://doi.org/10.1016/j.susc.2012.09.025